tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride

C31H37ClN8O6 — CID 163722546

IUPACtert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(Cc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)nn1.COC(=O)c1cn(Cc2ccc3c(c2)CNC3)nn1.Cl
InChIInChI=1S/C18H22N4O4.C13H14N4O2.ClH/c1-18(2,3)26-17(24)21-9-13-6-5-12(7-14(13)10-21)8-22-11-15(19-20-22)16(23)25-4;1-19-13(18)12-8-17(16-15-12)7-9-2-3-10-5-14-6-11(10)4-9;/h5-7,11H,8-10H2,1-4H3;2-4,8,14H,5-7H2,1H3;1H
InChIKeyOKNHZERCMBQADC-UHFFFAOYSA-N
MW653.14 g/mol
LogP3.50
Rot. Bonds6

About tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride

tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride (PubChem CID 163722546) has the molecular formula C31H37ClN8O6 and a molecular weight of 653.14 g/mol. Its IUPAC name is tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride
PubChem CID163722546
Molecular FormulaC31H37ClN8O6
Molecular Weight653.14 g/mol
Exact Mass652.25
IUPAC Nametert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride
SMILESCOC(=O)c1cn(Cc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)nn1.COC(=O)c1cn(Cc2ccc3c(c2)CNC3)nn1.Cl
InChIInChI=1S/C18H22N4O4.C13H14N4O2.ClH/c1-18(2,3)26-17(24)21-9-13-6-5-12(7-14(13)10-21)8-22-11-15(19-20-22)16(23)25-4;1-19-13(18)12-8-17(16-15-12)7-9-2-3-10-5-14-6-11(10)4-9;/h5-7,11H,8-10H2,1-4H3;2-4,8,14H,5-7H2,1H3;1H
InChIKeyOKNHZERCMBQADC-UHFFFAOYSA-N
XLogP3.50
TPSA155.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.14
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride with MolForge

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Related Compounds

tert-butyl 5-(sulfanylmethyl)-1,3-dihydroisoindole-2-carboxylate
CID 129155247
tert-butyl 4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)piperazine-1-carboxylate
CID 112721458
methyl 1-(naphthalen-2-ylmethyl)triazole-4-carboxylate
CID 122241268
2-O-tert-butyl 5-O,6-O-dimethyl 1,3-dihydroisoindole-2,5,6-tricarboxylate
CID 154730420
methyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]triazole-4-carboxylate
CID 122241136
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823
tert-butyl 5-[(1,1-difluoropropan-2-ylamino)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 107255096
tert-butyl 5-[(4-oxo-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate
CID 170948058
tert-butyl 2-[(3-chlorophenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155591357
tert-butyl 4-(4-methoxycarbonyltriazol-1-yl)piperidine-1-carboxylate
CID 119030830
tert-butyl 4-(2,3-dihydro-1H-isoindol-5-yl)piperazine-1-carboxylate
CID 146454443
tert-butyl 5-(N'-hydroxycarbamimidoyl)-1,3-dihydroisoindole-2-carboxylate
CID 86661808

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride (CID 163722546) is tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride is COC(=O)c1cn(Cc2ccc3c(c2)CN(C(=O)OC(C)(C)C)C3)nn1.COC(=O)c1cn(Cc2ccc3c(c2)CNC3)nn1.Cl.
What is the InChIKey of tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride?
The InChIKey is OKNHZERCMBQADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4.C13H14N4O2.ClH/c1-18(2,3)26-17(24)21-9-13-6-5-12(7-14(13)10-21)8-22-11-15(19-20-22)16(23)25-4;1-19-13(18)12-8-17(16-15-12)7-9-2-3-10-5-14-6-11(10)4-9;/h5-7,11H,8-10H2,1-4H3;2-4,8,14H,5-7H2,1H3;1H.
What are the key properties of tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride?
tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride has a molecular weight of 653.14 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(4-methoxycarbonyltriazol-1-yl)methyl]-1,3-dihydroisoindole-2-carboxylate;methyl 1-(2,3-dihydro-1H-isoindol-5-ylmethyl)triazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 163722546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).